1-cyclopentanecarbonyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 769476
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C18H28N4O2S/c1-21-12-8-20-18(21)25-13-9-19-16(23)14-6-10-22(11-7-14)17(24)15-4-2-3-5-15/h8,12,14-15H,2-7,9-11,13H2,1H3,(H,19,23)
• InChIKey: WMLYOBMKIJVJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3579086
• LogD (pH = 7.4): 1.5326636
• Log P: 1.5355501
• 摩尔折射率: 100.3372 cm^3
• 极化性: 38.729954 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6